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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-10-09 08:20:55 UTC

Update Date

2022-11-30 19:10:47 UTC

HMDB ID

HMDB0057106

Secondary Accession Numbers

HMDB57106

Metabolite Identification

Common Name

CL(18:0/18:1(11Z)/18:1(11Z)/18:1(11Z))

Description

CL(18:0/18:1(11Z)/18:1(11Z)/18:1(11Z)) is a cardiolipin (CL). Cardiolipins are sometimes called 'double' phospholipids because they have four fatty acid tails, instead of the usual two. They are glycerophospholipids in which the O1 and O3 oxygen atoms of the central glycerol moiety are each linked to one 1,3-diacylglyerol chain. Their general formula is OC(COP(O)(=O)OC[C@@H](CO[R1])O[R2])COP(O)(=O)OC[C@@H](CO[R3])O[R4], where R1-R4 are four fatty acyl chains. CL(18:0/18:1(11Z)/18:1(11Z)/18:1(11Z)) contains one chain of octadecanoic acid at the C1 position, three chains of (11Z-octadecenoyl) at the C2, C3 and C4 positions fatty acids. Cardiolipins are known to be present in all mammalian cells, especially cells with a high number of mitochondria. De novo synthesis of Cardiolipins begins with condensing phosphatidic acid (PA) with cytidine-5’-triphosphate (CTP) to form cytidine-diphosphate-1,2-diacyl-sn-glycerol (CDP-DG). Glycerol-3-phosphate is subsequently added to this newly formed CDP-DG molecule to form phosphatidylglycerol phosphate (PGP), which is immediately dephosphorylated to form PG. The final step is the process of condensing the PG molecule with another CDP-DG molecule to form a new cardiolipin, which is catalyzed by cardiolipin synthase. All new cardiolipins immediately undergo a series remodeling resulting in the common cardiolipin compositions. (PMID: 16442164 ). Cardiolipin synthase shows no selectivity for fatty acyl chains used in the de novo synthesis of cardiolipin (PMID: 16442164 ). Cardiolipins (bisphosphatidyl glycerol) are an important component of the inner mitochondrial membrane, where they constitute about 20% of the total lipid. While most lipids are made in the endoplasmic reticulum, cardiolipin is synthesized on the matrix side of the inner mitochondrial membrane and are important for mitochondrial respiratory capacity. They are highly abundant in metabolically active cells (heart, muscle) and play an important role in the blood clotting process. Tafazzin is an important enzyme in the remodeling of cardiolipins, and in contrast to cardiolipin synthase, it shows strong acyl specificity. This suggests that the specificity in cardiolipin composition is achieved through the remodeling steps. Mutation in the tafazzin gene disrupts the remodeling of cardiolipins and is the cause of Barth syndrome (BTHS), an X-linked human disease (PMID: 16973164 ). BTHS patients seem to lack acyl specificity. As a result, there are many potential cardiolipin species that can exist (PMID: 16226238 ).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

CL(18:0/18:1(11Z)/18:1(11Z)/18:1(11Z))
  Mrv1652303302020172D          

103102  0  0  1  0            999 V2000
   28.9801   -8.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3984   -7.9046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.9258   -6.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4528   -9.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3440   -5.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2253   -7.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5639   -7.5431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6598   -4.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6987   -5.2740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.7374   -4.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6210   -5.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7762   -5.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8926   -6.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4795   -6.1326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.8473   -4.8685    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.9759   -5.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8473   -3.5722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9410   -9.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9798   -9.8262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0186   -9.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9022   -9.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0574   -9.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1458  -10.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7327  -10.7128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.1285   -9.3528    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.1285   -8.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7090  -10.4093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0617   -4.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0617   -4.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3476   -5.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6335   -4.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9194   -5.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2053   -4.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4912   -5.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7770   -4.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0629   -5.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3488   -4.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6347   -5.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9205   -4.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2064   -5.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4923   -4.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7782   -5.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0641   -4.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3500   -5.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6359   -4.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217   -5.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1782   -6.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1782   -7.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4641   -6.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7500   -6.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0358   -6.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3217   -6.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6076   -6.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8935   -6.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1794   -6.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4653   -6.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7512   -6.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0371   -6.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2121   -6.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4979   -6.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7838   -6.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0697   -6.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3556   -6.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6415   -6.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9274   -6.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3430   -9.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3430   -8.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6288   -9.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9147   -9.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2006   -9.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4865   -9.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7723   -9.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0582   -9.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3441   -9.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6300   -9.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9159   -9.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2018   -9.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3768   -9.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6627   -9.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9485   -9.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2344   -9.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5203   -9.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8062   -9.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0921   -9.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4314  -11.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4314  -11.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7173  -10.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0032  -11.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2890  -10.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5749  -11.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8608  -10.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1467  -11.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4326  -10.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7185  -11.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0044  -10.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2903  -11.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4653  -11.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7511  -10.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0370  -11.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3229  -10.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6088  -11.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8947  -10.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1806  -11.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  9  8  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  1  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 12 28  1  0  0  0  0
 13 47  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15  5  1  0  0  0  0
 15 11  1  0  0  0  0
 19 18  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  1  0  0  0
 20 19  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  1  0  0  0  0
 22 66  1  0  0  0  0
 23 85  1  0  0  0  0
 25  4  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 21  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 66 67  2  0  0  0  0
 66 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
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 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 90 91  1  0  0  0  0
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 95 96  1  0  0  0  0
 96 97  2  0  0  0  0
 97 98  1  0  0  0  0
 98 99  1  0  0  0  0
 99100  1  0  0  0  0
100101  1  0  0  0  0
101102  1  0  0  0  0
102103  1  0  0  0  0
M  END

HMDB0057106
     RDKit          3D
CL(18:0/18:1(11Z)/18:1(11Z)/18:1(11Z))
252251  0  0  0  0  0  0  0  0999 V2000
   -2.4394    3.5024    1.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897    3.3392    3.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7155    1.9251    3.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6258    1.9270    5.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9140    0.6504    6.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9819   -0.5052    5.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3990   -1.6673    6.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7817   -2.8073    6.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784   -3.1780    4.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499   -4.3601    4.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0381   -4.8854    2.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1378   -6.0659    2.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063   -6.8524    1.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -7.4931    1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132   -6.7110    0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6712   -6.2169   -1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7907   -5.4819   -1.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3826   -5.2151   -3.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.0845   -4.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827   -5.1152   -3.5734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7408   -4.9458   -4.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2914   -4.7688   -5.1486 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3288   -5.6290   -3.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6728   -5.2763   -3.9096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848   -5.8463   -2.5193 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.2879   -4.6825   -2.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -6.0075   -1.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3479   -7.1673   -2.5975 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3761   -6.9825   -3.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3380   -8.1882   -3.3677 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

CL(18:0/18:1(11Z)/18:1(11Z)/18:1(11Z))
  Mrv1652303302020172D          

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M  END
> <DATABASE_ID>
HMDB0057106

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C81H152O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h25,27-29,31-32,75-77,82H,5-24,26,30,33-74H2,1-4H3,(H,87,88)(H,89,90)/b29-25-,31-27-,32-28-/t75-,76-,77-/m1/s1

> <INCHI_KEY>
DKFOOMQGRDPOQH-ALPJWZOESA-N

> <FORMULA>
C81H152O17P2

> <MOLECULAR_WEIGHT>
1460.038

> <EXACT_MASS>
1459.05047743

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
252

> <JCHEM_AVERAGE_POLARIZABILITY>
174.6554369204061

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2,3-bis[(11Z)-octadec-11-enoyloxy]propoxy][(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.05

> <JCHEM_LOGP>
26.183901411333334

> <ALOGPS_LOGS>
-7.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.191804358217231

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.589737614322373

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4105029523385797

> <JCHEM_POLAR_SURFACE_AREA>
236.94999999999996

> <JCHEM_REFRACTIVITY>
410.25949999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
83

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.18e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis[(11Z)-octadec-11-enoyloxy]propoxy((2S)-2-hydroxy-3-{[hydroxy((2R)-2-[(11Z)-octadec-11-enoyloxy]-3-(octadecanoyloxy)propoxy)phosphoryl]oxy}propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0057106
     RDKit          3D
CL(18:0/18:1(11Z)/18:1(11Z)/18:1(11Z))
252251  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: CL(18:0/18:1(11Z)/18:1(11Z)/18:1(11Z))            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAR-20         0                                  
HETATM    1  C   UNK     0      54.096 -16.519   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      53.010 -14.755   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      53.995 -12.932   0.000  0.00  0.00           C+0
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HETATM    5  O   UNK     0      52.909 -11.168   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      54.554 -14.223   0.000  0.00  0.00           O+0
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HETATM    9  C   UNK     0      47.971  -9.845   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      46.176  -8.809   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      51.559  -9.845   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      44.382  -9.845   0.000  0.00  0.00           O+0
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HETATM   15  P   UNK     0      53.848  -9.088   0.000  0.00  0.00           P+0
HETATM   16  O   UNK     0      55.955  -9.688   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      53.848  -6.668   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      46.557 -17.306   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      44.762 -18.342   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      42.968 -17.306   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      48.351 -18.342   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      41.174 -18.342   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      43.205 -19.918   0.000  0.00  0.00           O+0
HETATM   24  H   UNK     0      46.168 -19.997   0.000  0.00  0.00           H+0
HETATM   25  P   UNK     0      50.640 -17.459   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0      50.640 -15.919   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      49.857 -19.431   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      43.049  -9.075   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      43.049  -7.635   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      41.716  -9.846   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      40.383  -9.075   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      39.050  -9.846   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      37.717  -9.075   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      36.384  -9.846   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      35.050  -9.075   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      33.717  -9.846   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      32.384  -9.075   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      31.051  -9.846   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      29.718  -9.075   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      28.385  -9.846   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      27.052  -9.075   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.719  -9.846   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.386  -9.075   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      23.053  -9.846   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      21.720  -9.075   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.387  -9.846   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      45.133 -12.139   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      45.133 -13.579   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      43.800 -11.367   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      42.467 -12.139   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      41.133 -11.367   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      39.801 -12.139   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      38.468 -11.367   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      37.135 -12.139   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      35.802 -11.367   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      34.469 -12.139   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      33.136 -11.367   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      31.803 -12.139   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      30.263 -12.139   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      28.929 -11.367   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      27.596 -12.139   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      26.263 -11.367   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      24.930 -12.139   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      23.597 -11.367   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      22.264 -12.139   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      39.840 -17.572   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      39.840 -16.132   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      38.507 -18.343   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      37.174 -17.572   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      35.841 -18.343   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      34.508 -17.572   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      33.175 -18.343   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      31.842 -17.572   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      30.509 -18.343   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      29.176 -17.572   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      27.843 -18.343   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      26.510 -17.572   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      24.970 -17.572   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      23.637 -18.343   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      22.304 -17.572   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      20.971 -18.343   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      19.638 -17.572   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      18.305 -18.343   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      16.972 -17.572   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      41.872 -20.688   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      41.872 -22.128   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0      40.539 -19.917   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      39.206 -20.688   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      37.873 -19.917   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      36.540 -20.688   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      35.207 -19.917   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      33.874 -20.688   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      32.541 -19.917   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      31.208 -20.688   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      29.875 -19.917   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      28.542 -20.688   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      27.002 -20.688   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      25.669 -19.917   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      24.336 -20.688   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      23.003 -19.917   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      21.670 -20.688   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      20.337 -19.917   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      19.004 -20.688   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    6    7    3                                             
CONECT    3    2    5                                                       
CONECT    4    1   25                                                       
CONECT    5    3   15                                                       
CONECT    6    2                                                            
CONECT    7    2                                                            
CONECT    8    9   11                                                       
CONECT    9    8   13   14   10                                             
CONECT   10    9   12                                                       
CONECT   11    8   15                                                       
CONECT   12   10   28                                                       
CONECT   13    9   47                                                       
CONECT   14    9                                                            
CONECT   15   16   17    5   11                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   19   21                                                       
CONECT   19   18   23   24   20                                             
CONECT   20   19   22                                                       
CONECT   21   18   25                                                       
CONECT   22   20   66                                                       
CONECT   23   19   85                                                       
CONECT   24   19                                                            
CONECT   25    4   26   27   21                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   12   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   13   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64                                                            
CONECT   66   22   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83                                                            
CONECT   85   23   86   87                                                  
CONECT   86   85                                                            
CONECT   87   85   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   90                                                       
CONECT   90   89   91                                                       
CONECT   91   90   92                                                       
CONECT   92   91   93                                                       
CONECT   93   92   94                                                       
CONECT   94   93   95                                                       
CONECT   95   94   96                                                       
CONECT   96   95   97                                                       
CONECT   97   96   98                                                       
CONECT   98   97   99                                                       
CONECT   99   98  100                                                       
CONECT  100   99  101                                                       
CONECT  101  100  102                                                       
CONECT  102  101  103                                                       
CONECT  103  102                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  204    0
END

COMPND    HMDB0057106
HETATM    1  C1  UNL     1      -2.439   3.502   1.961  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.390   3.339   3.460  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.716   1.925   3.917  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.626   1.927   5.409  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.914   0.650   6.095  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.982  -0.505   5.716  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.399  -1.667   6.550  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.782  -2.807   6.067  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.878  -3.178   4.632  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.950  -4.360   4.445  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.038  -4.885   2.994  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.138  -6.066   2.892  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.006  -6.852   1.661  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.195  -7.493   1.077  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.213  -6.711   0.344  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.671  -6.217  -1.004  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.791  -5.482  -1.719  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.383  -5.215  -3.149  1.00  0.00           C  
HETATM   19  O1  UNL     1      -4.287  -5.084  -4.039  1.00  0.00           O  
HETATM   20  O2  UNL     1      -2.083  -5.115  -3.573  1.00  0.00           O  
HETATM   21  C19 UNL     1      -1.741  -4.946  -4.952  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.291  -4.769  -5.149  1.00  0.00           C  
HETATM   23  C21 UNL     1       0.329  -5.629  -3.942  1.00  0.00           C  
HETATM   24  O3  UNL     1       1.673  -5.276  -3.910  1.00  0.00           O  
HETATM   25  P1  UNL     1       2.385  -5.846  -2.519  1.00  0.00           P  
HETATM   26  O4  UNL     1       3.288  -4.683  -2.024  1.00  0.00           O  
HETATM   27  O5  UNL     1       1.225  -6.007  -1.267  1.00  0.00           O  
HETATM   28  O6  UNL     1       3.348  -7.167  -2.597  1.00  0.00           O  
HETATM   29  C22 UNL     1       4.376  -6.982  -3.558  1.00  0.00           C  
HETATM   30  C23 UNL     1       5.338  -8.188  -3.368  1.00  0.00           C  
HETATM   31  O7  UNL     1       6.353  -8.056  -4.245  1.00  0.00           O  
HETATM   32  C24 UNL     1       5.774  -8.086  -1.879  1.00  0.00           C  
HETATM   33  O8  UNL     1       6.310  -6.805  -1.688  1.00  0.00           O  
HETATM   34  P2  UNL     1       6.698  -6.596  -0.075  1.00  0.00           P  
HETATM   35  O9  UNL     1       8.039  -7.199   0.226  1.00  0.00           O  
HETATM   36  O10 UNL     1       5.504  -7.248   0.910  1.00  0.00           O  
HETATM   37  O11 UNL     1       6.764  -4.922   0.305  1.00  0.00           O  
HETATM   38  C25 UNL     1       7.288  -4.843   1.573  1.00  0.00           C  
HETATM   39  C26 UNL     1       7.481  -3.393   2.061  1.00  0.00           C  
HETATM   40  C27 UNL     1       8.570  -2.736   1.219  1.00  0.00           C  
HETATM   41  O12 UNL     1       8.046  -2.416  -0.090  1.00  0.00           O  
HETATM   42  C28 UNL     1       7.154  -1.379  -0.294  1.00  0.00           C  
HETATM   43  O13 UNL     1       6.870  -0.700   0.728  1.00  0.00           O  
HETATM   44  C29 UNL     1       6.503  -0.984  -1.551  1.00  0.00           C  
HETATM   45  C30 UNL     1       5.802   0.369  -1.375  1.00  0.00           C  
HETATM   46  C31 UNL     1       5.063   0.796  -2.599  1.00  0.00           C  
HETATM   47  C32 UNL     1       4.461   2.172  -2.455  1.00  0.00           C  
HETATM   48  C33 UNL     1       3.528   2.250  -1.308  1.00  0.00           C  
HETATM   49  C34 UNL     1       2.911   3.620  -1.102  1.00  0.00           C  
HETATM   50  C35 UNL     1       2.127   4.105  -2.271  1.00  0.00           C  
HETATM   51  C36 UNL     1       0.975   3.188  -2.562  1.00  0.00           C  
HETATM   52  C37 UNL     1       0.140   3.580  -3.737  1.00  0.00           C  
HETATM   53  C38 UNL     1      -0.504   4.933  -3.592  1.00  0.00           C  
HETATM   54  C39 UNL     1      -1.317   5.287  -4.826  1.00  0.00           C  
HETATM   55  C40 UNL     1      -2.419   4.304  -5.093  1.00  0.00           C  
HETATM   56  C41 UNL     1      -3.195   4.685  -6.345  1.00  0.00           C  
HETATM   57  C42 UNL     1      -4.314   3.726  -6.648  1.00  0.00           C  
HETATM   58  C43 UNL     1      -3.867   2.305  -6.867  1.00  0.00           C  
HETATM   59  C44 UNL     1      -5.114   1.495  -7.177  1.00  0.00           C  
HETATM   60  C45 UNL     1      -4.730   0.054  -7.409  1.00  0.00           C  
HETATM   61  O14 UNL     1       6.360  -2.645   2.143  1.00  0.00           O  
HETATM   62  C46 UNL     1       5.588  -2.219   3.203  1.00  0.00           C  
HETATM   63  O15 UNL     1       5.932  -2.600   4.341  1.00  0.00           O  
HETATM   64  C47 UNL     1       4.399  -1.342   2.978  1.00  0.00           C  
HETATM   65  C48 UNL     1       3.379  -1.356   4.046  1.00  0.00           C  
HETATM   66  C49 UNL     1       2.253  -0.403   3.700  1.00  0.00           C  
HETATM   67  C50 UNL     1       2.772   1.040   3.712  1.00  0.00           C  
HETATM   68  C51 UNL     1       1.730   2.022   3.294  1.00  0.00           C  
HETATM   69  C52 UNL     1       2.079   3.421   3.504  1.00  0.00           C  
HETATM   70  C53 UNL     1       3.309   4.063   3.039  1.00  0.00           C  
HETATM   71  C54 UNL     1       4.581   3.634   3.699  1.00  0.00           C  
HETATM   72  C55 UNL     1       5.780   4.442   3.149  1.00  0.00           C  
HETATM   73  C56 UNL     1       5.508   5.845   3.428  1.00  0.00           C  
HETATM   74  C57 UNL     1       5.481   6.766   2.493  1.00  0.00           C  
HETATM   75  C58 UNL     1       5.716   6.496   1.097  1.00  0.00           C  
HETATM   76  C59 UNL     1       4.551   6.858   0.243  1.00  0.00           C  
HETATM   77  C60 UNL     1       4.266   8.332   0.348  1.00  0.00           C  
HETATM   78  C61 UNL     1       3.109   8.744  -0.542  1.00  0.00           C  
HETATM   79  C62 UNL     1       1.834   8.031  -0.236  1.00  0.00           C  
HETATM   80  C63 UNL     1       1.339   8.248   1.169  1.00  0.00           C  
HETATM   81  O16 UNL     1       0.086  -3.441  -4.696  1.00  0.00           O  
HETATM   82  C64 UNL     1       1.075  -2.757  -5.371  1.00  0.00           C  
HETATM   83  O17 UNL     1       1.614  -3.278  -6.370  1.00  0.00           O  
HETATM   84  C65 UNL     1       1.545  -1.416  -4.968  1.00  0.00           C  
HETATM   85  C66 UNL     1       0.768  -0.843  -3.799  1.00  0.00           C  
HETATM   86  C67 UNL     1       0.782  -1.669  -2.560  1.00  0.00           C  
HETATM   87  C68 UNL     1      -0.034  -0.940  -1.487  1.00  0.00           C  
HETATM   88  C69 UNL     1      -1.451  -0.676  -1.951  1.00  0.00           C  
HETATM   89  C70 UNL     1      -2.195  -0.017  -0.793  1.00  0.00           C  
HETATM   90  C71 UNL     1      -3.581   0.290  -1.315  1.00  0.00           C  
HETATM   91  C72 UNL     1      -4.481   0.928  -0.305  1.00  0.00           C  
HETATM   92  C73 UNL     1      -4.735   0.040   0.910  1.00  0.00           C  
HETATM   93  C74 UNL     1      -5.378  -1.198   0.508  1.00  0.00           C  
HETATM   94  C75 UNL     1      -6.545  -1.587   0.919  1.00  0.00           C  
HETATM   95  C76 UNL     1      -7.468  -0.883   1.867  1.00  0.00           C  
HETATM   96  C77 UNL     1      -7.766  -1.732   3.054  1.00  0.00           C  
HETATM   97  C78 UNL     1      -8.572  -1.215   4.158  1.00  0.00           C  
HETATM   98  C79 UNL     1      -9.966  -0.770   4.028  1.00  0.00           C  
HETATM   99  C80 UNL     1     -10.327   0.382   3.182  1.00  0.00           C  
HETATM  100  C81 UNL     1     -11.870   0.577   3.375  1.00  0.00           C  
HETATM  101  H1  UNL     1      -1.751   4.333   1.629  1.00  0.00           H  
HETATM  102  H2  UNL     1      -2.202   2.552   1.445  1.00  0.00           H  
HETATM  103  H3  UNL     1      -3.451   3.859   1.613  1.00  0.00           H  
HETATM  104  H4  UNL     1      -3.130   4.031   3.904  1.00  0.00           H  
HETATM  105  H5  UNL     1      -1.382   3.657   3.829  1.00  0.00           H  
HETATM  106  H6  UNL     1      -3.785   1.739   3.659  1.00  0.00           H  
HETATM  107  H7  UNL     1      -2.054   1.198   3.412  1.00  0.00           H  
HETATM  108  H8  UNL     1      -1.649   2.354   5.772  1.00  0.00           H  
HETATM  109  H9  UNL     1      -3.410   2.670   5.766  1.00  0.00           H  
HETATM  110  H10 UNL     1      -2.734   0.785   7.201  1.00  0.00           H  
HETATM  111  H11 UNL     1      -3.979   0.374   5.996  1.00  0.00           H  
HETATM  112  H12 UNL     1      -2.011  -0.667   4.640  1.00  0.00           H  
HETATM  113  H13 UNL     1      -0.943  -0.176   6.020  1.00  0.00           H  
HETATM  114  H14 UNL     1      -2.377  -1.549   7.665  1.00  0.00           H  
HETATM  115  H15 UNL     1      -3.068  -3.615   6.802  1.00  0.00           H  
HETATM  116  H16 UNL     1      -2.573  -2.392   3.937  1.00  0.00           H  
HETATM  117  H17 UNL     1      -3.909  -3.557   4.413  1.00  0.00           H  
HETATM  118  H18 UNL     1      -0.906  -4.124   4.643  1.00  0.00           H  
HETATM  119  H19 UNL     1      -2.329  -5.215   5.054  1.00  0.00           H  
HETATM  120  H20 UNL     1      -1.733  -4.072   2.348  1.00  0.00           H  
HETATM  121  H21 UNL     1      -3.103  -5.203   2.916  1.00  0.00           H  
HETATM  122  H22 UNL     1      -1.352  -6.778   3.778  1.00  0.00           H  
HETATM  123  H23 UNL     1      -0.105  -5.683   3.225  1.00  0.00           H  
HETATM  124  H24 UNL     1      -0.212  -7.646   1.840  1.00  0.00           H  
HETATM  125  H25 UNL     1      -0.560  -6.192   0.827  1.00  0.00           H  
HETATM  126  H26 UNL     1      -1.863  -8.362   0.418  1.00  0.00           H  
HETATM  127  H27 UNL     1      -2.731  -8.055   1.921  1.00  0.00           H  
HETATM  128  H28 UNL     1      -4.035  -7.436   0.057  1.00  0.00           H  
HETATM  129  H29 UNL     1      -3.640  -5.830   0.823  1.00  0.00           H  
HETATM  130  H30 UNL     1      -2.383  -7.084  -1.590  1.00  0.00           H  
HETATM  131  H31 UNL     1      -1.846  -5.501  -0.754  1.00  0.00           H  
HETATM  132  H32 UNL     1      -3.982  -4.498  -1.240  1.00  0.00           H  
HETATM  133  H33 UNL     1      -4.717  -6.076  -1.697  1.00  0.00           H  
HETATM  134  H34 UNL     1      -2.120  -5.871  -5.450  1.00  0.00           H  
HETATM  135  H35 UNL     1      -2.378  -4.122  -5.338  1.00  0.00           H  
HETATM  136  H36 UNL     1       0.184  -5.017  -6.035  1.00  0.00           H  
HETATM  137  H37 UNL     1       0.184  -6.660  -4.234  1.00  0.00           H  
HETATM  138  H38 UNL     1      -0.256  -5.332  -3.081  1.00  0.00           H  
HETATM  139  H39 UNL     1       1.423  -5.421  -0.498  1.00  0.00           H  
HETATM  140  H40 UNL     1       3.964  -6.949  -4.569  1.00  0.00           H  
HETATM  141  H41 UNL     1       4.958  -6.084  -3.350  1.00  0.00           H  
HETATM  142  H42 UNL     1       4.759  -9.084  -3.484  1.00  0.00           H  
HETATM  143  H43 UNL     1       6.943  -8.836  -4.380  1.00  0.00           H  
HETATM  144  H44 UNL     1       4.952  -8.306  -1.204  1.00  0.00           H  
HETATM  145  H45 UNL     1       6.578  -8.813  -1.752  1.00  0.00           H  
HETATM  146  H46 UNL     1       5.711  -7.215   1.866  1.00  0.00           H  
HETATM  147  H47 UNL     1       6.565  -5.325   2.291  1.00  0.00           H  
HETATM  148  H48 UNL     1       8.259  -5.375   1.654  1.00  0.00           H  
HETATM  149  H49 UNL     1       7.930  -3.576   3.089  1.00  0.00           H  
HETATM  150  H50 UNL     1       8.999  -1.839   1.699  1.00  0.00           H  
HETATM  151  H51 UNL     1       9.336  -3.526   1.035  1.00  0.00           H  
HETATM  152  H52 UNL     1       7.242  -0.924  -2.370  1.00  0.00           H  
HETATM  153  H53 UNL     1       5.705  -1.683  -1.878  1.00  0.00           H  
HETATM  154  H54 UNL     1       5.220   0.374  -0.448  1.00  0.00           H  
HETATM  155  H55 UNL     1       6.620   1.124  -1.210  1.00  0.00           H  
HETATM  156  H56 UNL     1       5.669   0.715  -3.527  1.00  0.00           H  
HETATM  157  H57 UNL     1       4.202   0.083  -2.721  1.00  0.00           H  
HETATM  158  H58 UNL     1       5.302   2.892  -2.415  1.00  0.00           H  
HETATM  159  H59 UNL     1       3.896   2.354  -3.426  1.00  0.00           H  
HETATM  160  H60 UNL     1       2.715   1.516  -1.411  1.00  0.00           H  
HETATM  161  H61 UNL     1       4.132   2.043  -0.372  1.00  0.00           H  
HETATM  162  H62 UNL     1       3.624   4.335  -0.686  1.00  0.00           H  
HETATM  163  H63 UNL     1       2.150   3.444  -0.274  1.00  0.00           H  
HETATM  164  H64 UNL     1       1.704   5.096  -2.013  1.00  0.00           H  
HETATM  165  H65 UNL     1       2.812   4.198  -3.141  1.00  0.00           H  
HETATM  166  H66 UNL     1       1.380   2.182  -2.719  1.00  0.00           H  
HETATM  167  H67 UNL     1       0.280   3.135  -1.688  1.00  0.00           H  
HETATM  168  H68 UNL     1       0.824   3.647  -4.636  1.00  0.00           H  
HETATM  169  H69 UNL     1      -0.615   2.786  -3.945  1.00  0.00           H  
HETATM  170  H70 UNL     1       0.276   5.688  -3.404  1.00  0.00           H  
HETATM  171  H71 UNL     1      -1.194   4.897  -2.710  1.00  0.00           H  
HETATM  172  H72 UNL     1      -1.761   6.285  -4.637  1.00  0.00           H  
HETATM  173  H73 UNL     1      -0.659   5.413  -5.704  1.00  0.00           H  
HETATM  174  H74 UNL     1      -1.977   3.309  -5.289  1.00  0.00           H  
HETATM  175  H75 UNL     1      -3.096   4.276  -4.205  1.00  0.00           H  
HETATM  176  H76 UNL     1      -3.668   5.670  -6.136  1.00  0.00           H  
HETATM  177  H77 UNL     1      -2.529   4.722  -7.206  1.00  0.00           H  
HETATM  178  H78 UNL     1      -4.777   4.076  -7.615  1.00  0.00           H  
HETATM  179  H79 UNL     1      -5.117   3.773  -5.880  1.00  0.00           H  
HETATM  180  H80 UNL     1      -3.441   1.888  -5.917  1.00  0.00           H  
HETATM  181  H81 UNL     1      -3.186   2.217  -7.722  1.00  0.00           H  
HETATM  182  H82 UNL     1      -5.836   1.509  -6.332  1.00  0.00           H  
HETATM  183  H83 UNL     1      -5.638   1.857  -8.065  1.00  0.00           H  
HETATM  184  H84 UNL     1      -3.666  -0.081  -7.131  1.00  0.00           H  
HETATM  185  H85 UNL     1      -5.358  -0.628  -6.779  1.00  0.00           H  
HETATM  186  H86 UNL     1      -4.893  -0.248  -8.465  1.00  0.00           H  
HETATM  187  H87 UNL     1       4.835  -0.302   2.901  1.00  0.00           H  
HETATM  188  H88 UNL     1       3.985  -1.525   1.958  1.00  0.00           H  
HETATM  189  H89 UNL     1       3.835  -1.025   5.012  1.00  0.00           H  
HETATM  190  H90 UNL     1       2.985  -2.376   4.190  1.00  0.00           H  
HETATM  191  H91 UNL     1       1.520  -0.449   4.541  1.00  0.00           H  
HETATM  192  H92 UNL     1       1.787  -0.683   2.758  1.00  0.00           H  
HETATM  193  H93 UNL     1       3.152   1.268   4.697  1.00  0.00           H  
HETATM  194  H94 UNL     1       3.571   1.042   2.906  1.00  0.00           H  
HETATM  195  H95 UNL     1       1.467   1.778   2.224  1.00  0.00           H  
HETATM  196  H96 UNL     1       0.761   1.733   3.838  1.00  0.00           H  
HETATM  197  H97 UNL     1       1.930   3.725   4.601  1.00  0.00           H  
HETATM  198  H98 UNL     1       1.219   4.032   3.012  1.00  0.00           H  
HETATM  199  H99 UNL     1       3.232   5.184   3.065  1.00  0.00           H  
HETATM  200  HA0 UNL     1       3.396   3.857   1.926  1.00  0.00           H  
HETATM  201  HA1 UNL     1       4.533   3.853   4.825  1.00  0.00           H  
HETATM  202  HA2 UNL     1       4.773   2.586   3.633  1.00  0.00           H  
HETATM  203  HA3 UNL     1       6.632   4.123   3.808  1.00  0.00           H  
HETATM  204  HA4 UNL     1       5.886   4.115   2.130  1.00  0.00           H  
HETATM  205  HA5 UNL     1       5.322   6.105   4.487  1.00  0.00           H  
HETATM  206  HA6 UNL     1       5.273   7.809   2.795  1.00  0.00           H  
HETATM  207  HA7 UNL     1       6.165   5.512   0.834  1.00  0.00           H  
HETATM  208  HA8 UNL     1       6.554   7.217   0.776  1.00  0.00           H  
HETATM  209  HA9 UNL     1       4.665   6.550  -0.819  1.00  0.00           H  
HETATM  210  HB0 UNL     1       3.612   6.345   0.576  1.00  0.00           H  
HETATM  211  HB1 UNL     1       5.181   8.838  -0.086  1.00  0.00           H  
HETATM  212  HB2 UNL     1       4.081   8.599   1.381  1.00  0.00           H  
HETATM  213  HB3 UNL     1       2.949   9.834  -0.360  1.00  0.00           H  
HETATM  214  HB4 UNL     1       3.372   8.636  -1.611  1.00  0.00           H  
HETATM  215  HB5 UNL     1       1.934   6.949  -0.474  1.00  0.00           H  
HETATM  216  HB6 UNL     1       1.049   8.440  -0.922  1.00  0.00           H  
HETATM  217  HB7 UNL     1       0.774   9.201   1.222  1.00  0.00           H  
HETATM  218  HB8 UNL     1       2.160   8.236   1.913  1.00  0.00           H  
HETATM  219  HB9 UNL     1       0.626   7.392   1.372  1.00  0.00           H  
HETATM  220  HC0 UNL     1       1.350  -0.735  -5.821  1.00  0.00           H  
HETATM  221  HC1 UNL     1       2.632  -1.362  -4.780  1.00  0.00           H  
HETATM  222  HC2 UNL     1      -0.200  -0.508  -4.159  1.00  0.00           H  
HETATM  223  HC3 UNL     1       1.346   0.097  -3.542  1.00  0.00           H  
HETATM  224  HC4 UNL     1       0.383  -2.676  -2.612  1.00  0.00           H  
HETATM  225  HC5 UNL     1       1.821  -1.711  -2.149  1.00  0.00           H  
HETATM  226  HC6 UNL     1       0.006  -1.426  -0.507  1.00  0.00           H  
HETATM  227  HC7 UNL     1       0.450   0.071  -1.348  1.00  0.00           H  
HETATM  228  HC8 UNL     1      -1.477   0.091  -2.775  1.00  0.00           H  
HETATM  229  HC9 UNL     1      -1.974  -1.581  -2.294  1.00  0.00           H  
HETATM  230  HD0 UNL     1      -2.212  -0.740   0.039  1.00  0.00           H  
HETATM  231  HD1 UNL     1      -1.704   0.893  -0.464  1.00  0.00           H  
HETATM  232  HD2 UNL     1      -3.407   1.084  -2.106  1.00  0.00           H  
HETATM  233  HD3 UNL     1      -4.062  -0.595  -1.761  1.00  0.00           H  
HETATM  234  HD4 UNL     1      -4.131   1.930   0.010  1.00  0.00           H  
HETATM  235  HD5 UNL     1      -5.474   1.070  -0.782  1.00  0.00           H  
HETATM  236  HD6 UNL     1      -5.341   0.630   1.604  1.00  0.00           H  
HETATM  237  HD7 UNL     1      -3.761  -0.125   1.456  1.00  0.00           H  
HETATM  238  HD8 UNL     1      -4.821  -1.850  -0.193  1.00  0.00           H  
HETATM  239  HD9 UNL     1      -6.917  -2.555   0.531  1.00  0.00           H  
HETATM  240  HE0 UNL     1      -7.041   0.059   2.184  1.00  0.00           H  
HETATM  241  HE1 UNL     1      -8.415  -0.656   1.325  1.00  0.00           H  
HETATM  242  HE2 UNL     1      -6.811  -2.163   3.490  1.00  0.00           H  
HETATM  243  HE3 UNL     1      -8.308  -2.679   2.676  1.00  0.00           H  
HETATM  244  HE4 UNL     1      -8.594  -2.039   4.996  1.00  0.00           H  
HETATM  245  HE5 UNL     1      -7.966  -0.408   4.743  1.00  0.00           H  
HETATM  246  HE6 UNL     1     -10.431  -0.562   5.053  1.00  0.00           H  
HETATM  247  HE7 UNL     1     -10.574  -1.675   3.663  1.00  0.00           H  
HETATM  248  HE8 UNL     1     -10.168   0.156   2.116  1.00  0.00           H  
HETATM  249  HE9 UNL     1      -9.815   1.323   3.443  1.00  0.00           H  
HETATM  250  HF0 UNL     1     -12.026   1.653   3.302  1.00  0.00           H  
HETATM  251  HF1 UNL     1     -12.335   0.033   2.551  1.00  0.00           H  
HETATM  252  HF2 UNL     1     -12.152   0.199   4.369  1.00  0.00           H  
CONECT    1    2  101  102  103
CONECT    2    3  104  105
CONECT    3    4  106  107
CONECT    4    5  108  109
CONECT    5    6  110  111
CONECT    6    7  112  113
CONECT    7    8    8  114
CONECT    8    9  115
CONECT    9   10  116  117
CONECT   10   11  118  119
CONECT   11   12  120  121
CONECT   12   13  122  123
CONECT   13   14  124  125
CONECT   14   15  126  127
CONECT   15   16  128  129
CONECT   16   17  130  131
CONECT   17   18  132  133
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22  134  135
CONECT   22   23   81  136
CONECT   23   24  137  138
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27  139
CONECT   28   29
CONECT   29   30  140  141
CONECT   30   31   32  142
CONECT   31  143
CONECT   32   33  144  145
CONECT   33   34
CONECT   34   35   35   36   37
CONECT   36  146
CONECT   37   38
CONECT   38   39  147  148
CONECT   39   40   61  149
CONECT   40   41  150  151
CONECT   41   42
CONECT   42   43   43   44
CONECT   44   45  152  153
CONECT   45   46  154  155
CONECT   46   47  156  157
CONECT   47   48  158  159
CONECT   48   49  160  161
CONECT   49   50  162  163
CONECT   50   51  164  165
CONECT   51   52  166  167
CONECT   52   53  168  169
CONECT   53   54  170  171
CONECT   54   55  172  173
CONECT   55   56  174  175
CONECT   56   57  176  177
CONECT   57   58  178  179
CONECT   58   59  180  181
CONECT   59   60  182  183
CONECT   60  184  185  186
CONECT   61   62
CONECT   62   63   63   64
CONECT   64   65  187  188
CONECT   65   66  189  190
CONECT   66   67  191  192
CONECT   67   68  193  194
CONECT   68   69  195  196
CONECT   69   70  197  198
CONECT   70   71  199  200
CONECT   71   72  201  202
CONECT   72   73  203  204
CONECT   73   74   74  205
CONECT   74   75  206
CONECT   75   76  207  208
CONECT   76   77  209  210
CONECT   77   78  211  212
CONECT   78   79  213  214
CONECT   79   80  215  216
CONECT   80  217  218  219
CONECT   81   82
CONECT   82   83   83   84
CONECT   84   85  220  221
CONECT   85   86  222  223
CONECT   86   87  224  225
CONECT   87   88  226  227
CONECT   88   89  228  229
CONECT   89   90  230  231
CONECT   90   91  232  233
CONECT   91   92  234  235
CONECT   92   93  236  237
CONECT   93   94   94  238
CONECT   94   95  239
CONECT   95   96  240  241
CONECT   96   97  242  243
CONECT   97   98  244  245
CONECT   98   99  246  247
CONECT   99  100  248  249
CONECT  100  250  251  252
END

HMDB0057106
     RDKit          3D
CL(18:0/18:1(11Z)/18:1(11Z)/18:1(11Z))
252251  0  0  0  0  0  0  0  0999 V2000
   -2.4394    3.5024    1.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897    3.3392    3.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7155    1.9251    3.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
CL(72:3)	HMDB
1'-[1-Stearoyl-2-vaccenoyl-sn-glycero-3-phospho],3'-[1,2-divaccenoyl-rac-glycero-3-phospho]-glycerol	HMDB
CL(18:0/18:1/18:1/18:1)	HMDB
Cardiolipin(72:3)	HMDB
CL(1'-[18:0/18:1(11Z)],3'-[18:1(11Z)/18:1(11Z)])	HMDB
Cardiolipin(18:0/18:1/18:1/18:1)	HMDB
1'-[1-Octadecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phospho],3'-[1,2-di(11Z-octadecenoyl)-rac-glycero-3-phospho]-glycerol	HMDB
CL(18:0/18:1(11Z)/18:1(11Z)/18:1(11Z))	Lipid Annotator

Chemical Formula

C₈₁H₁₅₂O₁₇P₂

Average Molecular Weight

1460.038

Monoisotopic Molecular Weight

1459.05047743

IUPAC Name

[(2R)-2,3-bis[(11Z)-octadec-11-enoyloxy]propoxy][(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)propoxy]phosphinic acid

Traditional Name

(2R)-2,3-bis[(11Z)-octadec-11-enoyloxy]propoxy((2S)-2-hydroxy-3-{[hydroxy((2R)-2-[(11Z)-octadec-11-enoyloxy]-3-(octadecanoyloxy)propoxy)phosphoryl]oxy}propoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

[H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC

InChI Identifier

InChI=1S/C81H152O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h25,27-29,31-32,75-77,82H,5-24,26,30,33-74H2,1-4H3,(H,87,88)(H,89,90)/b29-25-,31-27-,32-28-/t75-,76-,77-/m1/s1

InChI Key

DKFOOMQGRDPOQH-ALPJWZOESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cardiolipins. These are glycerophospholipids in which the O1 and O3 oxygen atoms of the central glycerol moiety are each linked to one 1,2-diacylglycerol chain. Their general formula is OC(COP(O)(=O)OC[C@@H](CO[R1])O[R2])COP(O)(=O)OC[C@@H](CO[R3])O[R4], where R1-R4 are four fatty acyl chains.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoglycerophosphoglycerols

Direct Parent

Cardiolipins

Alternative Parents

Substituents

Cardiolipin
Tetracarboxylic acid or derivatives
Fatty acid ester
Dialkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Organooxygen compound
Alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Health effect

Diabetic heart disease (PMID: 17487985)
Aging (PMID: 1629722)
Non-alcoholic fatty liver disease (PMID: 17900521)
Barth syndrome (PMID: 17082194)
Tangier disease (PMID: 11111099)

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0057106)

Organelle

Mitochondria

Inner mitochondrial membrane (PMID: 31315173)
Mitochondria (HMDB: HMDB0057106)

Cytoplasm (HMDB: HMDB0057106)
Cell membrane (HMDB: HMDB0057106)

Source

Endogenous

Endogenous (HMDB: HMDB0057106)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Fruit

Tropical fruit

Berry

Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)
Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)

Other fruit

Jujube (FooDB: FOOD00388)
Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)

Citrus

Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)
Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)

Drupe

Common chokecherry (FooDB: FOOD00562)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)

Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)
Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)

Other vegetable

Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)
Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)

Tuber

Leaf vegetable

Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)
Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)

Cabbage

Onion-family vegetable

Shoot vegetable

Stalk vegetable

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Nut

European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)
Walnut (FooDB: FOOD00608)
Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Brazil nut (FooDB: FOOD00024)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Almond (FooDB: FOOD00148)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)

Pulse

Bean

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pea

Green lentil (FooDB: FOOD00970)

Lentil

Lentils (FooDB: FOOD00098)

Cereal and cereal product

Bulgur (FooDB: FOOD00741)
Semolina (FooDB: FOOD00745)
Flour (FooDB: FOOD00799)
Pasta (FooDB: FOOD00273)

Other bread

Potato bread (FooDB: FOOD00811)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Dough

Sourdough (FooDB: FOOD00275)

Gourd

Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)
Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)

Soy

Soy product

Soy sauce (FooDB: FOOD00694)
Miso (FooDB: FOOD00695)
Tofu (FooDB: FOOD00696)
Soy milk (FooDB: FOOD00736)
Soy cream (FooDB: FOOD00784)

Soy bean (FooDB: FOOD00085)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Process

Naturally occurring process

Biological process

Cellular process

Apoptosis (PMID: 19368971)

Biochemical pathway

Signaling pathway

Apoptosis (PMID: 19368971)

Cardiolipin Biosynthesis (HMDB: HMDB0057106)

Metabolic pathway

Cardiolipin Biosynthesis CL(18:0/18:1(11Z)/18:1(11Z)/18:1(11Z)) (PathBank: SMP0028113)

Biochemical process

Proton trap for oxidative phosphorylation (PMID: 12297275)

Role

Biological role

Stabilizing agent

Stabilizing cytochrome oxidase (PMID: 10413476)
Proton trap for oxidative phosphorylation (PMID: 12297275)
Stabilizing mitochondrial structure (PMID: 10413476;)

Molecular messenger

Apoptosis (PMID: 19368971)

Transporter

Cholesterol translocation (PMID: 11111099)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	7.2e-05 g/L	ALOGPS
logP	9.05	ALOGPS
logP	26.18	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	1.59	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	236.95 Å²	ChemAxon
Rotatable Bond Count	83	ChemAxon
Refractivity	410.26 m³·mol⁻¹	ChemAxon
Polarizability	174.66 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	377.13	30932474
DeepCCS	[M-H]-	374.332	30932474
DeepCCS	[M-2H]-	408.937	30932474
DeepCCS	[M+Na]+	384.312	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - CL(18:0/18:1(11Z)/18:1(11Z)/18:1(11Z)) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CL(18:0/18:1(11Z)/18:1(11Z)/18:1(11Z)) 10V, Negative-QTOF	splash10-004i-0030000900-89546c85b04fdfd25f8e	2017-10-05	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CL(18:0/18:1(11Z)/18:1(11Z)/18:1(11Z)) 20V, Negative-QTOF	splash10-004i-0030310900-fa676537490b664f67a1	2017-10-05	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CL(18:0/18:1(11Z)/18:1(11Z)/18:1(11Z)) 40V, Negative-QTOF	splash10-00lr-0090600000-787076940e7c565882ea	2017-10-05	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CL(18:0/18:1(11Z)/18:1(11Z)/18:1(11Z)) 10V, Positive-QTOF	splash10-07fv-0951702440-744ac1586789419fa4d3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CL(18:0/18:1(11Z)/18:1(11Z)/18:1(11Z)) 20V, Positive-QTOF	splash10-00mn-0962406280-c03c4006852cb0fae188	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CL(18:0/18:1(11Z)/18:1(11Z)/18:1(11Z)) 40V, Positive-QTOF	splash10-0kvo-2596528450-3c5933fd9bace710f97e	2017-10-06	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Cardiolipin Biosynthesis CL(18:0/18:1(11Z)/18:1(11Z)/18:1(11Z))		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB032128

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131767447

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Schlame M, Ren M, Xu Y, Greenberg ML, Haller I: Molecular symmetry in mitochondrial cardiolipins. Chem Phys Lipids. 2005 Dec;138(1-2):38-49. Epub 2005 Sep 7. [PubMed:16226238 ]
Schlame M, Ren M: Barth syndrome, a human disorder of cardiolipin metabolism. FEBS Lett. 2006 Oct 9;580(23):5450-5. Epub 2006 Jul 17. [PubMed:16973164 ]
Hauff KD, Hatch GM: Cardiolipin metabolism and Barth Syndrome. Prog Lipid Res. 2006 Mar;45(2):91-101. Epub 2006 Jan 18. [PubMed:16442164 ]

Showing metabocard for CL(18:0/18:1(11Z)/18:1(11Z)/18:1(11Z)) (HMDB0057106)

MOL for HMDB0057106 (CL(18:0/18:1(11Z)/18:1(11Z)/18:1(11Z)))

3D MOL for HMDB0057106 (CL(18:0/18:1(11Z)/18:1(11Z)/18:1(11Z)))

3D SDF for HMDB0057106 (CL(18:0/18:1(11Z)/18:1(11Z)/18:1(11Z)))

3D-SDF for HMDB0057106 (CL(18:0/18:1(11Z)/18:1(11Z)/18:1(11Z)))

PDB for HMDB0057106 (CL(18:0/18:1(11Z)/18:1(11Z)/18:1(11Z)))

3D PDB for HMDB0057106 (CL(18:0/18:1(11Z)/18:1(11Z)/18:1(11Z)))

SMILES for HMDB0057106 (CL(18:0/18:1(11Z)/18:1(11Z)/18:1(11Z)))

INCHI for HMDB0057106 (CL(18:0/18:1(11Z)/18:1(11Z)/18:1(11Z)))

Structure for HMDB0057106 (CL(18:0/18:1(11Z)/18:1(11Z)/18:1(11Z)))

3D Structure for HMDB0057106 (CL(18:0/18:1(11Z)/18:1(11Z)/18:1(11Z)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra